Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC256893

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference

☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  NP Quantity Composition/Concentration

Organism ID NP ID Organism Material Preparation Organism Part NP Quantity (Standard) NP Quantity (Minimum) NP Quantity (Maximum) Quantity Unit Reference

☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT65 Cell Line HepG2 Homo sapiens IC50 = 1600000.0 nM PMID[569004]
NPT165 Cell Line HeLa Homo sapiens IC50 = 1380000.0 nM PMID[569004]
NPT81 Cell Line A549 Homo sapiens IC50 = 1130000.0 nM PMID[569004]
NPT196 Cell Line AGS Homo sapiens IC50 = 1980000.0 nM PMID[569004]

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC256893 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8651 High Similarity NPC91958
0.8605 High Similarity NPC46358
0.8359 Intermediate Similarity NPC143603
0.831 Intermediate Similarity NPC159856
0.8281 Intermediate Similarity NPC297486
0.8281 Intermediate Similarity NPC471402
0.8281 Intermediate Similarity NPC240136
0.8209 Intermediate Similarity NPC165370
0.8182 Intermediate Similarity NPC290094
0.816 Intermediate Similarity NPC27802
0.8102 Intermediate Similarity NPC324611
0.8082 Intermediate Similarity NPC24678
0.8082 Intermediate Similarity NPC105818
0.8074 Intermediate Similarity NPC471311
0.8074 Intermediate Similarity NPC471313
0.8071 Intermediate Similarity NPC251722
0.8071 Intermediate Similarity NPC314102
0.806 Intermediate Similarity NPC146373
0.806 Intermediate Similarity NPC166424
0.806 Intermediate Similarity NPC245244
0.8042 Intermediate Similarity NPC190296
0.803 Intermediate Similarity NPC48564
0.803 Intermediate Similarity NPC182570
0.803 Intermediate Similarity NPC265605
0.8029 Intermediate Similarity NPC282398
0.8015 Intermediate Similarity NPC89490
0.8014 Intermediate Similarity NPC169433
0.8 Intermediate Similarity NPC202957
0.8 Intermediate Similarity NPC169625
0.7985 Intermediate Similarity NPC476322
0.7961 Intermediate Similarity NPC102423
0.7958 Intermediate Similarity NPC32002
0.7958 Intermediate Similarity NPC316811
0.7958 Intermediate Similarity NPC315348
0.7956 Intermediate Similarity NPC475105
0.7956 Intermediate Similarity NPC329896
0.7956 Intermediate Similarity NPC475090
0.7941 Intermediate Similarity NPC212125
0.7931 Intermediate Similarity NPC314372
0.7923 Intermediate Similarity NPC148140
0.792 Intermediate Similarity NPC76540
0.792 Intermediate Similarity NPC231655
0.7898 Intermediate Similarity NPC203754
0.7898 Intermediate Similarity NPC150048
0.7881 Intermediate Similarity NPC135141
0.7881 Intermediate Similarity NPC92796
0.7867 Intermediate Similarity NPC469785
0.7863 Intermediate Similarity NPC81561
0.7852 Intermediate Similarity NPC27740
0.7842 Intermediate Similarity NPC101165
0.7823 Intermediate Similarity NPC470111
0.7821 Intermediate Similarity NPC470498
0.7815 Intermediate Similarity NPC129721
0.7815 Intermediate Similarity NPC469762
0.781 Intermediate Similarity NPC306397
0.7803 Intermediate Similarity NPC162689
0.7803 Intermediate Similarity NPC54102
0.777 Intermediate Similarity NPC69914
0.7763 Intermediate Similarity NPC230869
0.775 Intermediate Similarity NPC24864
0.7746 Intermediate Similarity NPC261195
0.7746 Intermediate Similarity NPC96102
0.7746 Intermediate Similarity NPC29886
0.774 Intermediate Similarity NPC471323
0.7714 Intermediate Similarity NPC471322
0.7714 Intermediate Similarity NPC82295
0.7712 Intermediate Similarity NPC131718
0.7704 Intermediate Similarity NPC329825
0.7703 Intermediate Similarity NPC471957
0.7698 Intermediate Similarity NPC476131
0.7692 Intermediate Similarity NPC105127
0.7692 Intermediate Similarity NPC150259
0.7692 Intermediate Similarity NPC84911
0.7687 Intermediate Similarity NPC86288
0.7687 Intermediate Similarity NPC215519
0.7687 Intermediate Similarity NPC285731
0.7662 Intermediate Similarity NPC471177
0.7662 Intermediate Similarity NPC124542
0.7662 Intermediate Similarity NPC59779
0.7658 Intermediate Similarity NPC313791
0.7654 Intermediate Similarity NPC48938
0.7643 Intermediate Similarity NPC315320
0.7635 Intermediate Similarity NPC63545
0.7628 Intermediate Similarity NPC54988
0.7622 Intermediate Similarity NPC328029
0.7622 Intermediate Similarity NPC29702
0.7616 Intermediate Similarity NPC469765
0.7616 Intermediate Similarity NPC73952
0.7616 Intermediate Similarity NPC469763
0.7616 Intermediate Similarity NPC25008
0.7616 Intermediate Similarity NPC259644
0.7616 Intermediate Similarity NPC469760
0.7616 Intermediate Similarity NPC469786
0.7615 Intermediate Similarity NPC235843
0.7613 Intermediate Similarity NPC40779
0.7607 Intermediate Similarity NPC207851
0.7586 Intermediate Similarity NPC104483
0.7586 Intermediate Similarity NPC73767
0.7586 Intermediate Similarity NPC110126
0.7584 Intermediate Similarity NPC179787
0.7584 Intermediate Similarity NPC469811
0.7584 Intermediate Similarity NPC201380
0.7581 Intermediate Similarity NPC83987
0.758 Intermediate Similarity NPC201700
0.7578 Intermediate Similarity NPC215795
0.7578 Intermediate Similarity NPC176199
0.7569 Intermediate Similarity NPC65408
0.7569 Intermediate Similarity NPC471312
0.7566 Intermediate Similarity NPC211572
0.7566 Intermediate Similarity NPC70922
0.7566 Intermediate Similarity NPC80597
0.7566 Intermediate Similarity NPC75540
0.7566 Intermediate Similarity NPC212376
0.7564 Intermediate Similarity NPC471178
0.7554 Intermediate Similarity NPC278451
0.755 Intermediate Similarity NPC216713
0.7534 Intermediate Similarity NPC279081
0.7534 Intermediate Similarity NPC469761
0.7534 Intermediate Similarity NPC469779
0.7534 Intermediate Similarity NPC469780
0.7534 Intermediate Similarity NPC469767
0.7534 Intermediate Similarity NPC469783
0.7534 Intermediate Similarity NPC469784
0.7534 Intermediate Similarity NPC469768
0.7533 Intermediate Similarity NPC321911
0.7532 Intermediate Similarity NPC314940
0.7532 Intermediate Similarity NPC80681
0.7532 Intermediate Similarity NPC293487
0.7532 Intermediate Similarity NPC473764
0.7516 Intermediate Similarity NPC49217
0.75 Intermediate Similarity NPC311276
0.75 Intermediate Similarity NPC97367
0.75 Intermediate Similarity NPC138842
0.7484 Intermediate Similarity NPC279918
0.7483 Intermediate Similarity NPC469766
0.7483 Intermediate Similarity NPC40070
0.7464 Intermediate Similarity NPC122718
0.7451 Intermediate Similarity NPC209362
0.7451 Intermediate Similarity NPC470507
0.7436 Intermediate Similarity NPC282231
0.7434 Intermediate Similarity NPC470233
0.7421 Intermediate Similarity NPC116961
0.7415 Intermediate Similarity NPC230002
0.7413 Intermediate Similarity NPC322488
0.7405 Intermediate Similarity NPC98187
0.7405 Intermediate Similarity NPC41717
0.7403 Intermediate Similarity NPC51054
0.74 Intermediate Similarity NPC288838
0.74 Intermediate Similarity NPC143872
0.7391 Intermediate Similarity NPC275305
0.7391 Intermediate Similarity NPC37423
0.7389 Intermediate Similarity NPC478182
0.7389 Intermediate Similarity NPC265100
0.7389 Intermediate Similarity NPC473057
0.7389 Intermediate Similarity NPC476446
0.7389 Intermediate Similarity NPC478184
0.7389 Intermediate Similarity NPC78375
0.7389 Intermediate Similarity NPC469813
0.7388 Intermediate Similarity NPC476566
0.7386 Intermediate Similarity NPC325903
0.7376 Intermediate Similarity NPC471589
0.7376 Intermediate Similarity NPC313823
0.7375 Intermediate Similarity NPC158129
0.7365 Intermediate Similarity NPC60553
0.7355 Intermediate Similarity NPC236711
0.7351 Intermediate Similarity NPC477974
0.7338 Intermediate Similarity NPC477815
0.7329 Intermediate Similarity NPC114310
0.7325 Intermediate Similarity NPC242116
0.7325 Intermediate Similarity NPC71079
0.7325 Intermediate Similarity NPC225018
0.7325 Intermediate Similarity NPC478185
0.731 Intermediate Similarity NPC198988
0.7303 Intermediate Similarity NPC37548
0.7301 Intermediate Similarity NPC68354
0.7301 Intermediate Similarity NPC151939
0.7296 Intermediate Similarity NPC478183
0.7296 Intermediate Similarity NPC56233
0.7296 Intermediate Similarity NPC474561
0.7296 Intermediate Similarity NPC49954
0.7286 Intermediate Similarity NPC151489
0.7285 Intermediate Similarity NPC161292
0.7285 Intermediate Similarity NPC220523
0.728 Intermediate Similarity NPC213774
0.7278 Intermediate Similarity NPC474217
0.7273 Intermediate Similarity NPC200214
0.7267 Intermediate Similarity NPC242556
0.726 Intermediate Similarity NPC325252
0.7255 Intermediate Similarity NPC53947
0.725 Intermediate Similarity NPC70949
0.725 Intermediate Similarity NPC63751
0.7244 Intermediate Similarity NPC213914
0.7234 Intermediate Similarity NPC476140
0.7233 Intermediate Similarity NPC477975
0.7226 Intermediate Similarity NPC63562
0.7219 Intermediate Similarity NPC470440
0.7219 Intermediate Similarity NPC467188
0.7215 Intermediate Similarity NPC177404
0.7212 Intermediate Similarity NPC300688
0.7208 Intermediate Similarity NPC70406

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC256893 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8643 High Similarity NPD7469 Discontinued
0.8626 High Similarity NPD2118 Approved
0.8626 High Similarity NPD2119 Approved
0.8626 High Similarity NPD992 Clinical (unspecified phase)
0.8626 High Similarity NPD991 Phase 2
0.8433 Intermediate Similarity NPD3475 Approved
0.8433 Intermediate Similarity NPD3476 Approved
0.8369 Intermediate Similarity NPD3813 Approved
0.8271 Intermediate Similarity NPD9583 Approved
0.8248 Intermediate Similarity NPD4029 Approved
0.8248 Intermediate Similarity NPD3944 Approved
0.8248 Intermediate Similarity NPD4030 Approved
0.8248 Intermediate Similarity NPD4028 Approved
0.8248 Intermediate Similarity NPD3942 Approved
0.8194 Intermediate Similarity NPD4703 Approved
0.8194 Intermediate Similarity NPD4702 Approved
0.8162 Intermediate Similarity NPD715 Phase 3
0.8143 Intermediate Similarity NPD2896 Discontinued
0.8138 Intermediate Similarity NPD1183 Approved
0.8121 Intermediate Similarity NPD5255 Approved
0.812 Intermediate Similarity NPD9357 Approved
0.8069 Intermediate Similarity NPD1661 Suspended
0.8054 Intermediate Similarity NPD2582 Approved
0.8054 Intermediate Similarity NPD2581 Approved
0.803 Intermediate Similarity NPD271 Approved
0.803 Intermediate Similarity NPD268 Approved
0.803 Intermediate Similarity NPD270 Clinical (unspecified phase)
0.7973 Intermediate Similarity NPD2012 Clinical (unspecified phase)
0.7972 Intermediate Similarity NPD5020 Approved
0.7958 Intermediate Similarity NPD2068 Approved
0.7958 Intermediate Similarity NPD2069 Approved
0.7958 Intermediate Similarity NPD2071 Approved
0.7958 Intermediate Similarity NPD2074 Approved
0.7958 Intermediate Similarity NPD2072 Approved
0.7958 Intermediate Similarity NPD2075 Approved
0.7958 Intermediate Similarity NPD2073 Approved
0.7958 Intermediate Similarity NPD2070 Approved
0.7941 Intermediate Similarity NPD1598 Discontinued
0.7941 Intermediate Similarity NPD9284 Approved
0.7922 Intermediate Similarity NPD5069 Clinical (unspecified phase)
0.792 Intermediate Similarity NPD9099 Clinical (unspecified phase)
0.792 Intermediate Similarity NPD9098 Phase 3
0.7919 Intermediate Similarity NPD2809 Approved
0.7914 Intermediate Similarity NPD1627 Clinical (unspecified phase)
0.7908 Intermediate Similarity NPD2719 Clinical (unspecified phase)
0.7908 Intermediate Similarity NPD2720 Phase 1
0.7887 Intermediate Similarity NPD2323 Clinical (unspecified phase)
0.7847 Intermediate Similarity NPD1722 Approved
0.7817 Intermediate Similarity NPD9506 Approved
0.781 Intermediate Similarity NPD9080 Approved
0.7793 Intermediate Similarity NPD3717 Discontinued
0.7793 Intermediate Similarity NPD2007 Clinical (unspecified phase)
0.7786 Intermediate Similarity NPD1994 Approved
0.7786 Intermediate Similarity NPD1995 Approved
0.7786 Intermediate Similarity NPD1993 Approved
0.7778 Intermediate Similarity NPD1649 Discontinued
0.7763 Intermediate Similarity NPD3433 Clinical (unspecified phase)
0.7746 Intermediate Similarity NPD198 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD9392 Approved
0.7727 Intermediate Similarity NPD9396 Approved
0.771 Intermediate Similarity NPD269 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD5862 Discovery
0.7677 Intermediate Similarity NPD925 Approved
0.7677 Intermediate Similarity NPD926 Approved
0.7671 Intermediate Similarity NPD2006 Phase 2
0.7671 Intermediate Similarity NPD3525 Discontinued
0.7667 Intermediate Similarity NPD5965 Clinical (unspecified phase)
0.7643 Intermediate Similarity NPD9207 Approved
0.7643 Intermediate Similarity NPD9206 Approved
0.7639 Intermediate Similarity NPD9076 Clinical (unspecified phase)
0.7639 Intermediate Similarity NPD1380 Discovery
0.7635 Intermediate Similarity NPD6148 Clinical (unspecified phase)
0.7632 Intermediate Similarity NPD6026 Approved
0.7626 Intermediate Similarity NPD1095 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD1918 Clinical (unspecified phase)
0.7615 Intermediate Similarity NPD4824 Approved
0.7615 Intermediate Similarity NPD4823 Approved
0.761 Intermediate Similarity NPD5065 Approved
0.7597 Intermediate Similarity NPD2511 Approved
0.7595 Intermediate Similarity NPD3117 Approved
0.7595 Intermediate Similarity NPD3116 Approved
0.7586 Intermediate Similarity NPD786 Approved
0.7584 Intermediate Similarity NPD4547 Phase 3
0.7582 Intermediate Similarity NPD4671 Clinical (unspecified phase)
0.7582 Intermediate Similarity NPD4669 Clinical (unspecified phase)
0.7582 Intermediate Similarity NPD4670 Clinical (unspecified phase)
0.758 Intermediate Similarity NPD4638 Approved
0.758 Intermediate Similarity NPD4640 Approved
0.758 Intermediate Similarity NPD6872 Clinical (unspecified phase)
0.758 Intermediate Similarity NPD2781 Approved
0.758 Intermediate Similarity NPD4639 Approved
0.7574 Intermediate Similarity NPD748 Clinical (unspecified phase)
0.7569 Intermediate Similarity NPD201 Phase 2
0.7569 Intermediate Similarity NPD200 Phase 2
0.7564 Intermediate Similarity NPD2782 Approved
0.7564 Intermediate Similarity NPD2780 Approved
0.7562 Intermediate Similarity NPD5100 Phase 3
0.755 Intermediate Similarity NPD3262 Approved
0.755 Intermediate Similarity NPD2882 Phase 1
0.7547 Intermediate Similarity NPD2076 Approved
0.7547 Intermediate Similarity NPD2077 Approved
0.7533 Intermediate Similarity NPD2430 Phase 2
0.7517 Intermediate Similarity NPD203 Clinical (unspecified phase)
0.7516 Intermediate Similarity NPD8122 Approved
0.7516 Intermediate Similarity NPD8123 Approved
0.75 Intermediate Similarity NPD1352 Discontinued
0.75 Intermediate Similarity NPD792 Discontinued
0.7484 Intermediate Similarity NPD112 Approved
0.7484 Intermediate Similarity NPD9705 Discontinued
0.7483 Intermediate Similarity NPD3385 Approved
0.7483 Intermediate Similarity NPD1382 Phase 2
0.7483 Intermediate Similarity NPD1383 Phase 3
0.7468 Intermediate Similarity NPD7287 Clinical (unspecified phase)
0.7467 Intermediate Similarity NPD2089 Clinical (unspecified phase)
0.7465 Intermediate Similarity NPD9726 Discontinued
0.7436 Intermediate Similarity NPD4384 Clinical (unspecified phase)
0.7436 Intermediate Similarity NPD6771 Discontinued
0.7434 Intermediate Similarity NPD6158 Phase 2
0.7434 Intermediate Similarity NPD6476 Clinical (unspecified phase)
0.7432 Intermediate Similarity NPD1427 Clinical (unspecified phase)
0.7431 Intermediate Similarity NPD2141 Approved
0.7431 Intermediate Similarity NPD2140 Approved
0.7431 Intermediate Similarity NPD2142 Approved
0.7421 Intermediate Similarity NPD4973 Approved
0.7419 Intermediate Similarity NPD704 Clinical (unspecified phase)
0.7417 Intermediate Similarity NPD3576 Approved
0.7417 Intermediate Similarity NPD3575 Approved
0.7403 Intermediate Similarity NPD2748 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD9690 Approved
0.7389 Intermediate Similarity NPD5088 Discontinued
0.7386 Intermediate Similarity NPD2837 Discontinued
0.7386 Intermediate Similarity NPD3339 Approved
0.7383 Intermediate Similarity NPD751 Clinical (unspecified phase)
0.7378 Intermediate Similarity NPD8408 Discontinued
0.7376 Intermediate Similarity NPD5352 Clinical (unspecified phase)
0.7375 Intermediate Similarity NPD5934 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD4462 Approved
0.7368 Intermediate Similarity NPD4463 Approved
0.7358 Intermediate Similarity NPD2390 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD5541 Clinical (unspecified phase)
0.7351 Intermediate Similarity NPD1270 Approved
0.7347 Intermediate Similarity NPD768 Clinical (unspecified phase)
0.7338 Intermediate Similarity NPD976 Approved
0.7338 Intermediate Similarity NPD975 Approved
0.7338 Intermediate Similarity NPD977 Approved
0.7325 Intermediate Similarity NPD5400 Approved
0.7324 Intermediate Similarity NPD3654 Approved
0.732 Intermediate Similarity NPD9706 Clinical (unspecified phase)
0.7315 Intermediate Similarity NPD4510 Discontinued
0.7303 Intermediate Similarity NPD3100 Discontinued
0.7303 Intermediate Similarity NPD4374 Clinical (unspecified phase)
0.7301 Intermediate Similarity NPD3505 Approved
0.7301 Intermediate Similarity NPD5751 Clinical (unspecified phase)
0.7301 Intermediate Similarity NPD3506 Approved
0.7297 Intermediate Similarity NPD1395 Clinical (unspecified phase)
0.7296 Intermediate Similarity NPD425 Approved
0.7296 Intermediate Similarity NPD424 Approved
0.7296 Intermediate Similarity NPD5611 Phase 2
0.7296 Intermediate Similarity NPD3929 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD8063 Discontinued
0.7278 Intermediate Similarity NPD8129 Discovery
0.7278 Intermediate Similarity NPD3321 Discontinued
0.7261 Intermediate Similarity NPD6454 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD1256 Approved
0.726 Intermediate Similarity NPD1253 Approved
0.726 Intermediate Similarity NPD1255 Approved
0.726 Intermediate Similarity NPD1254 Approved
0.7256 Intermediate Similarity NPD8036 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD4079 Approved
0.7256 Intermediate Similarity NPD8037 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD4076 Approved
0.7246 Intermediate Similarity NPD5555 Phase 1
0.7246 Intermediate Similarity NPD3082 Discontinued
0.7244 Intermediate Similarity NPD1192 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD6497 Approved
0.7239 Intermediate Similarity NPD6375 Clinical (unspecified phase)
0.7235 Intermediate Similarity NPD4699 Discontinued
0.723 Intermediate Similarity NPD945 Clinical (unspecified phase)
0.7229 Intermediate Similarity NPD2391 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD2061 Approved
0.7226 Intermediate Similarity NPD2165 Phase 1
0.7215 Intermediate Similarity NPD8026 Phase 1
0.7215 Intermediate Similarity NPD2385 Clinical (unspecified phase)
0.7205 Intermediate Similarity NPD4024 Phase 3
0.7203 Intermediate Similarity NPD947 Approved
0.7202 Intermediate Similarity NPD6721 Phase 1
0.7194 Intermediate Similarity NPD1561 Phase 2
0.7186 Intermediate Similarity NPD4957 Phase 2
0.7179 Intermediate Similarity NPD3112 Approved
0.7179 Intermediate Similarity NPD3114 Approved
0.7179 Intermediate Similarity NPD3115 Approved
0.7179 Intermediate Similarity NPD3113 Approved
0.7178 Intermediate Similarity NPD4883 Approved
0.7176 Intermediate Similarity NPD6281 Approved
0.7143 Intermediate Similarity NPD2465 Approved
0.7143 Intermediate Similarity NPD7424 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD7913 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD2172 Phase 1
0.7143 Intermediate Similarity NPD2462 Phase 3
0.7143 Intermediate Similarity NPD2466 Phase 3

  Bioactivity similarity: Similar Natural Products in NPASS

Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.

Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data